[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate

C34H58N2O4 — CID 167659455

About [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate

[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate (PubChem CID 167659455) has the molecular formula C34H58N2O4 and a molecular weight of 558.85 g/mol. Its IUPAC name is [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate.

Molecular Properties

• Compound Name: [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate
• PubChem CID: 167659455
• Molecular Formula: C34H58N2O4
• Molecular Weight: 558.85 g/mol
• Exact Mass: 558.44
• IUPAC Name: [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate
• SMILES: CCC(C)[C@H](N)C(=O)C[C@@H](CCCCN)C(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
• InChI: InChI=1S/C34H58N2O4/c1-6-21(2)31(36)30(38)19-23(9-7-8-18-35)32(39)40-25-14-16-33(4)24(20-25)10-11-26-28-13-12-27(22(3)37)34(28,5)17-15-29(26)33/h21,23-29,31H,6-20,35-36H2,1-5H3/t21?,23-,24+,25-,26+,27-,28+,29+,31+,33+,34-/m1/s1
• InChIKey: YDAPCLJJRQYFPU-SMQVKRLTSA-N
• XLogP: 6.22
• TPSA: 112.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.85
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate?

The IUPAC name of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate (CID 167659455) is [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate.

What is the SMILES notation for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate?

The canonical SMILES for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate is CCC(C)[C@H](N)C(=O)C[C@@H](CCCCN)C(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1.

What is the InChIKey of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate?

The InChIKey is YDAPCLJJRQYFPU-SMQVKRLTSA-N. The full InChI is InChI=1S/C34H58N2O4/c1-6-21(2)31(36)30(38)19-23(9-7-8-18-35)32(39)40-25-14-16-33(4)24(20-25)10-11-26-28-13-12-27(22(3)37)34(28,5)17-15-29(26)33/h21,23-29,31H,6-20,35-36H2,1-5H3/t21?,23-,24+,25-,26+,27-,28+,29+,31+,33+,34-/m1/s1.

What are the key properties of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate?

[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate has a molecular weight of 558.85 g/mol, XLogP of 6.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate is sourced from PubChem (CID 167659455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).